9e917412c9
fix typo and rewrap lines
2024-07-11 12:39:42 -04:00
e51e0c1fb7
re-order entries
2024-07-11 11:37:42 -04:00
b9e263b1d1
re-add empty row between special and regular pair styles
2024-07-10 16:17:33 -04:00
8f6cf085e8
syncing table in build_packages/extra
2024-07-09 15:06:18 -06:00
d0e5640a75
add cvflag check, update mem usage
2024-07-08 05:05:36 -06:00
7673a904d1
update variable for consistency w/ non-kokkos
2024-07-08 05:05:06 -06:00
4bc97dc812
fix topo labels
2024-07-08 05:01:23 -06:00
aaf25602e3
add Q_MASK to datamask_read
2024-07-07 17:11:18 -04:00
b1a4f08dd2
Update in.charmmfsw
2024-07-07 16:56:00 -04:00
c77d2d952d
Update pair_lj_charmmfsw_coul_long_kokkos.cpp
2024-07-07 16:55:39 -04:00
06e8f8eab2
cleanup
2024-07-07 15:57:37 -04:00
9c37e0f0df
add charmmfsw example for kokkos gpu testing
2024-07-07 15:32:12 -04:00
2cb3cb3323
merging charmmfsw properly into spica (1st try)
2024-07-07 11:04:11 -04:00
bac8885739
minor changes
2024-07-07 06:19:42 -04:00
2459b7e975
oops
2024-07-07 05:58:27 -04:00
68231e9ba4
minor formatting changes
2024-07-07 05:49:03 -04:00
62ac8d0ab3
fixes
2024-07-07 02:59:43 -04:00
1a30fe5349
reset_atoms: one more grammar tweak
2024-07-06 18:03:43 -04:00
08cf19955d
minor corrections to 'reset_atoms' docs
2024-07-06 17:57:18 -04:00
b1db2ddb3f
store 'nchunk for msd' on first pass
...
because nchunk can be modified elsewhere
2024-07-06 15:57:18 -04:00
b7942ead3f
chunk docs typo
2024-07-06 15:49:46 -04:00
54901eb8a4
remove pointless check
2024-07-06 09:55:41 -04:00
f34b6dacaf
improve fix indent documentation
2024-07-06 09:55:22 -04:00
c3f76dcc81
cleanup
2024-07-06 01:12:23 -04:00
fdf9ffee73
use auto for type
2024-07-06 00:52:27 -04:00
9c8f7854ad
avoid out-of-bounds string character access during completion
2024-07-06 00:50:15 -04:00
fecf38e116
move d_type = atomKK->k_type.view<DeviceType>() to compute()
2024-07-06 00:20:45 -04:00
87060b2d3e
display selected C++ standard as part of the CMake summary output
2024-07-05 21:37:04 -04:00
f05c87cd43
use proper const qualifier
2024-07-05 21:31:52 -04:00
96f2e32591
fix typo
2024-07-05 20:15:30 -04:00
61e391b449
correct check for invalid header keywords
2024-07-05 19:28:04 -04:00
b89bc47626
more thorough checks for molecule file header keywords
2024-07-05 19:10:48 -04:00
a3bacfca65
more unit tests for tokenizer functions constains() and matches()
2024-07-05 18:55:55 -04:00
6fd962e132
spelling
2024-07-05 16:44:08 -04:00
880aa40d1b
add missing header
2024-07-05 16:23:02 -04:00
2fc664d5da
added kokkos views
2024-07-05 16:21:43 -04:00
dacc55b889
Prevent overflow in neighbor output
2024-07-05 16:20:28 -04:00
f0a11dbefd
also promote ndatum in MyPoolChunk class
2024-07-05 16:16:04 -04:00
caa1b4a891
promote ndatum to bigint to avoid overflows
2024-07-05 16:12:08 -04:00
8fcde04097
add a "matches()" method to the Tokenizer and ValueTokenizer classes using utils::strmatch()
2024-07-05 15:45:49 -04:00
810698dc07
Skip neighbor folding at first call
...
There may be issues due to the fact that the NL is initialized
with the LAMMPS data file, that does not have to be the same
as the starting config in i-PI
2024-07-05 09:07:30 +02:00
eeaecb3ed3
macOS app bundle requires -D BUILD_TOOLS=yes
2024-07-04 15:13:06 -04:00
0d54f99fc0
Fixed a nasty bug when running the ipi interface with many MPI workers
...
Looks like the migrate() call should happen before trajectory folding
2024-07-04 17:34:18 +02:00
c0dfccdd64
add a few more flags to clang-tidy
2024-07-04 11:18:08 -04:00
da2bd44b73
modernize and reformat with clang-tidy and clang-format
2024-07-04 11:17:54 -04:00
cefe76919c
make more use of auto and thus avoid having to specify the same type twice
2024-07-04 11:12:40 -04:00
10e3595b57
separately catch exceptions thrown by new
2024-07-03 22:20:06 -04:00
a4d69878fa
update list of available sanitizers for Fedora 40 and GCC 14
2024-07-03 22:02:35 -04:00
f94b078936
use pkg-config instead of pkgconf consistently, since the latter comes with compatibility to the former
2024-07-03 21:21:35 -04:00
0fb7493658
spelling fixes
2024-07-03 19:17:11 -04:00
